lithium(1+) ion 2-[(4-methylpiperazin-1-yl)methyl]benzoate

• ChemBase ID: 75905
• Molecular Formular: C13H17LiN2O2
• Molecular Mass: 240.22728
• Monoisotopic Mass: 240.14500734
• SMILES: N1(CCN(CC1)C)Cc1c(cccc1)C(=O)[O-].[Li+]
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1C(=O)[O-].[Li+]
• InChI: InChI=1S/C13H18N2O2.Li/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13(16)17;/h2-5H,6-10H2,1H3,(H,16,17);/q;+1/p-1
• InChIKey: BHMRBFXQIGCNNV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-[(4-methylpiperazin-1-yl)methyl]benzoate
• IUPAC Traditional name: lithium(1+) ion 2-[(4-methylpiperazin-1-yl)methyl]benzoate; LithoTab 2-[(4-methylpiperazin-1-yl)methyl]benzoate
• Synonyms: [(4-Methylpiperazin-1-yl)methyl]benzoic acid, lithium salt; Lithium 2-[(4-methylpiperazin-1-yl)methyl]benzoate

Database IDs

• CAS Number: 915707-44-7
• MDL Number: MFCD09064954
• PubChem SID: 162040823
• PubChem CID: 24229493

CALCULATED PROPERTIES

• Acid pKa: 2.3012853
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3111796
• LogD (pH = 7.4): -1.3347092
• Log P: -1.3092651
• Molar Refractivity: 78.7441 cm^3
• Polarizability: 25.936295 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 337-348.5°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 90%